Propetamphos_CONF176_gas

Title:	Propetamphos_CONF176_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395046
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Propetamphos_CONF176_gas
S	-1.298826	2.557174	0.409686
P	-1.889672	0.801725	-0.072666
O	-1.092525	0.000160	-1.245604
O	3.045798	-0.273095	0.849727
O	-1.791932	-0.325652	1.068547
O	3.028400	-1.334654	-1.119363
N	-3.437991	0.781982	-0.644652
C	4.411535	-0.643170	1.088099
C	-4.075929	-0.305461	-1.381442
C	0.190533	-0.460820	-1.275824
C	4.607498	-0.585547	2.590312
C	5.352990	0.289789	0.346706
C	-4.222480	-1.584108	-0.576062
C	1.076667	-0.187492	-0.309855
C	2.463280	-0.672947	-0.283756
C	0.396545	-1.258783	-2.515495
C	-2.285045	-0.037524	2.368943
H	4.569233	-1.666725	0.738111
H	-3.549010	-0.512538	-2.317328
H	-5.067576	0.055670	-1.655708
H	-3.773298	1.706435	-0.863766
H	4.452491	0.424346	2.972068
H	5.623633	-0.887592	2.843650
H	3.921051	-1.255737	3.107256
H	5.200647	1.324738	0.656212
H	5.217824	0.224112	-0.731385
H	6.387362	0.023388	0.566743
H	-4.806686	-2.308556	-1.143192
H	-3.261623	-2.042260	-0.350644
H	-4.739618	-1.395293	0.364387
H	0.792621	0.435620	0.526986
H	-0.321482	-2.080340	-2.552327
H	1.399765	-1.660591	-2.576490
H	0.212715	-0.632126	-3.390325
H	-3.363806	0.129345	2.355505
H	-2.066969	-0.903378	2.988602
H	-1.796040	0.842272	2.789070

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.913992
P2	N7	1.650712
P2	O3	1.629028
P2	O5	1.607140
O3	C10	1.363691
O4	C15	1.335662
O4	C8	1.434927
O5	C17	1.420284
O6	C15	1.206423
N7	H21	1.007499
N7	C9	1.460259
C8	C11	1.516036
C8	H18	1.093172
C8	C12	1.518688
C9	C13	1.518240
C9	H19	1.093804
C9	H20	1.090413
C10	C14	1.339044
C10	C16	1.488613
C11	H22	1.090710
C11	H23	1.089927
C11	H24	1.089768
C12	H27	1.090555
C12	H26	1.088514
C12	H25	1.090927
C13	H30	1.089737
C13	H29	1.088101
C13	H28	1.089843
C14	H31	1.081320
C14	C15	1.469368
C16	H33	1.082414
C16	H34	1.091705
C16	H32	1.091730
C17	H37	1.090722
C17	H35	1.091674
C17	H36	1.086848

Total SCF energy

	Value	Units
Total Energy	-1488.51140414	Eh
Nuclear Repulsion	1608.62007851	Eh
Electronic Energy	-3097.13148265	Eh
One Electron Energy	-5242.34878172	Eh
Two Electron Energy	2145.21729907	Eh
Potential Energy	-2972.31069712	Eh
Kinetic Energy	1483.79929299	Eh
Virial Ratio	2.00317571
Dispersion correction	-0.016677133	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.29294	-7.52718	-1.23423
y	-11.07526	10.37185	-0.70341
z	4.12256	-3.84772	0.27483
μ [Debye]			3.67784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51140414	Eh
Final Single Point Energy	-1488.52808127
Nuclear Repulsion	1608.62007851	Eh
Dispersion correction	-0.016677133	Eh

Report data

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